Information card for entry 4075433

Structure parameters

• Common name: kjc0407
• Formula: C66 H72 N4 Ni O4
• Calculated formula: C66 H72 N4 Ni O4
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ni]1(=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[CH](C(=O)OC)=[CH]1C(=O)OC.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Zerovalent N-Heterocyclic Carbene Complexes of Palladium and Nickel Dimethyl Fumarate: Synthesis, Structure, and Dynamic Behavior
• Authors of publication: Clement, Nicolas D.; Cavell, Kingsley J.; Ooi, Li-ling
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 4155
• a: 10.2286 ± 0.0002 Å
• b: 17.0906 ± 0.0002 Å
• c: 18.8608 ± 0.0003 Å
• α: 116.879 ± 0.001°
• β: 91.591 ± 0.001°
• γ: 97.885 ± 0.001°
• Cell volume: 2898.02 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No